methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate

C26H25NO2 — CID 71018815

IUPACmethyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc([C@]2(c3ccc(-c4ccccn4)cc3)CC3CC[C@@H]2C3)cc1
InChIInChI=1S/C26H25NO2/c1-29-25(28)20-8-13-22(14-9-20)26(17-18-5-10-23(26)16-18)21-11-6-19(7-12-21)24-4-2-3-15-27-24/h2-4,6-9,11-15,18,23H,5,10,16-17H2,1H3/t18?,23-,26-/m1/s1
InChIKeyQQGXZIPHYWQILP-TWGVZLPFSA-N
MW383.49 g/mol
LogP5.64
Rot. Bonds4

About methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate

methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate (PubChem CID 71018815) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate
PubChem CID71018815
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Namemethyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc([C@]2(c3ccc(-c4ccccn4)cc3)CC3CC[C@@H]2C3)cc1
InChIInChI=1S/C26H25NO2/c1-29-25(28)20-8-13-22(14-9-20)26(17-18-5-10-23(26)16-18)21-11-6-19(7-12-21)24-4-2-3-15-27-24/h2-4,6-9,11-15,18,23H,5,10,16-17H2,1H3/t18?,23-,26-/m1/s1
InChIKeyQQGXZIPHYWQILP-TWGVZLPFSA-N
XLogP5.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate?
The IUPAC name of methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate (CID 71018815) is methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate.
What is the SMILES notation for methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate?
The canonical SMILES for methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate is COC(=O)c1ccc([C@]2(c3ccc(-c4ccccn4)cc3)CC3CC[C@@H]2C3)cc1.
What is the InChIKey of methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate?
The InChIKey is QQGXZIPHYWQILP-TWGVZLPFSA-N. The full InChI is InChI=1S/C26H25NO2/c1-29-25(28)20-8-13-22(14-9-20)26(17-18-5-10-23(26)16-18)21-11-6-19(7-12-21)24-4-2-3-15-27-24/h2-4,6-9,11-15,18,23H,5,10,16-17H2,1H3/t18?,23-,26-/m1/s1.
What are the key properties of methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate?
methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate has a molecular weight of 383.49 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate is sourced from PubChem (CID 71018815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).